engleski

New classification procedure for biologically active compounds based on similarity of their molecular interactions and logP prediction

Previously we have developed a method for classification of (biologically active) compounds based on similarity of their molecular interaction fields. Herein we will present our new, more complex model that combines molecular interaction field analysis with the logP prediction. The method is conformation dependent and because of this elucidation of the biologically active conformation of a molecule is possible. The method is tested on a set of about hundred auxin related compounds. In the first run the auxin related molecules were classified on the basis of similarity of their interaction fields, only. Further on the influence of logP value to biological activity was taken into account. This resulted with the classification improvement. The majority of the analyzed compounds were classified in accord with the experimental data available.

AUXINS; QSAR; logP

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